2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C22H21F6N7 — CID 52941239

About 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 52941239) has the molecular formula C22H21F6N7 and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 52941239
• Molecular Formula: C22H21F6N7
• Molecular Weight: 497.45 g/mol
• Exact Mass: 497.18
• IUPAC Name: 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CC(C)c1nc2c(c(Nc3cnc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C22H21F6N7/c1-12(2)18-32-15-6-9-35(20-14(21(23,24)25)4-3-7-29-20)8-5-13(15)19(34-18)33-17-11-30-16(10-31-17)22(26,27)28/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,31,32,33,34)
• InChIKey: AOWCIDPCBDSTGB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 79.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The IUPAC name of 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 52941239) is 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

What is the SMILES notation for 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3cnc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The InChIKey is AOWCIDPCBDSTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N7/c1-12(2)18-32-15-6-9-35(20-14(21(23,24)25)4-3-7-29-20)8-5-13(15)19(34-18)33-17-11-30-16(10-31-17)22(26,27)28/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,31,32,33,34).

What are the key properties of 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 497.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 52941239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).